CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197373 (2540240)

Formula C₂₈H₂₉N₃O₃

MW 455.56

InChIKey KFXJAWUKXBIKAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 5.74738

PSA 82.26

MR 137.05

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.3095

PM7_Total_Energy_ev -5273.58593

PM7_Electronic_Energy_ev -51322.64428

PM7_Dipole_Debye 5.56931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 448.41

PM7_COSMO_Volue_cubic_ang 563.08

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.5820148438464385

OPENEYE_Name (3~{S})-2-[(2~{R})-2-(3-butyl-6-methyl-benzofuran-4-yl)oxypropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonitrile

SMILES C(#N)C1Cc2c3ccccc3[nH]c2CN1C(=O)C(C)Oc4cc(cc5c4c(co5)CCCC)C

Canonical_SMILES CCCCc1coc2c1c(cc(c2)C)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C#N)cccc3)C

InChI 1/C28H29N3O3/c1-4-5-8-19-16-33-25-11-17(2)12-26(27(19)25)34-18(3)28(32)31-15-24-22(13-20(31)14-29)21-9-6-7-10-23(21)30-24/h6-7,9-12,16,18,20,30H,4-5,8,13,15H2,1-3H3

InChI_3D 1S/C28H29N3O3/c1-4-5-8-19-16-33-25-11-17(2)12-26(27(19)25)34-18(3)28(32)31-15-24-22(13-20(31)14-29)21-9-6-7-10-23(21)30-24/h6-7,9-12,16,18,20,30H,4-5,8,13,15H2,1-3H3/t18-,20+/m1/s1

AuxInfo 1/0/N:23,22,24,26,27,2,3,25,4,5,6,7,19,1,20,8,12,28,13,21,9,11,14,17,15,16,10,18,29,30,31,32,33,34/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;d4;;s9;d6s7;d8s10;d5s9;s6d10;d7s10;d11;;s11;s17;s1s19;s12;;;s13;s23;s25s26;s18s24;t1;s14s17;s18s20s21;d18;s8s15;s16s28;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;/rC:4.3684,-1.7477,0;;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;4.1936,5.3082,0;4.565,3.6032,0;6.6654,6.1795,0;1.6513,.5386,0;5.8535,4.7666,0;2.6563,.5419,0;3.8905,4.3493,0;6.7728,5.178,0;1.3429,1.4971,0;5.1782,5.5135,0;5.5427,3.8161,0;2.9705,1.497,0;5.5979,1.1709,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;2.1806,3.9768,0;10.2409,3.185,0;6.857,1.8149,0;7.6398,4.6798,0;9.3739,3.6833,0;8.5068,4.1815,0;5.9055,2.1225,0;4.402,-2.7471,0;2.1552,2.0893,0;4.6201,.9615,0;6.2682,.4288,0;5.68,6.3867,0;6.213,3.074,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.8583,5.6791,0;4.4122,3.1271,0;7.0363,6.5148,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;2.0742,4.4654,0;2.287,3.4883,0;1.692,3.8704,0;10.49,3.6185,0;9.9918,2.7515,0;10.6744,2.9359,0;6.7032,1.3391,0;7.0108,2.2907,0;7.3328,1.6611,0;7.8889,5.1133,0;7.3907,4.2463,0;9.1247,3.2498,0;9.623,4.1168,0;8.756,4.615,0;8.2577,3.748,0;5.4297,2.2762,0;2.1548,2.5893,0;

Duplicates CHEMBL5197373

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197373.sdf

Formula	C₂₈H₂₉N₃O₃
MW	455.56
InChIKey	KFXJAWUKXBIKAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	5.74738
PSA	82.26
MR	137.05
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.3095
PM7_Total_Energy_ev	-5273.58593
PM7_Electronic_Energy_ev	-51322.64428
PM7_Dipole_Debye	5.56931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	448.41
PM7_COSMO_Volue_cubic_ang	563.08
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.5820148438464385
OPENEYE_Name	(3~{S})-2-[(2~{R})-2-(3-butyl-6-methyl-benzofuran-4-yl)oxypropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonitrile
SMILES	C(#N)C1Cc2c3ccccc3[nH]c2CN1C(=O)C(C)Oc4cc(cc5c4c(co5)CCCC)C
Canonical_SMILES	CCCCc1coc2c1c(cc(c2)C)O[C@@H](C(=O)N1Cc2[nH]c3c(c2C[C@H]1C#N)cccc3)C
InChI	1/C28H29N3O3/c1-4-5-8-19-16-33-25-11-17(2)12-26(27(19)25)34-18(3)28(32)31-15-24-22(13-20(31)14-29)21-9-6-7-10-23(21)30-24/h6-7,9-12,16,18,20,30H,4-5,8,13,15H2,1-3H3
InChI_3D	1S/C28H29N3O3/c1-4-5-8-19-16-33-25-11-17(2)12-26(27(19)25)34-18(3)28(32)31-15-24-22(13-20(31)14-29)21-9-6-7-10-23(21)30-24/h6-7,9-12,16,18,20,30H,4-5,8,13,15H2,1-3H3/t18-,20+/m1/s1
AuxInfo	1/0/N:23,22,24,26,27,2,3,25,4,5,6,7,19,1,20,8,12,28,13,21,9,11,14,17,15,16,10,18,29,30,31,32,33,34/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;d4;;s9;d6s7;d8s10;d5s9;s6d10;d7s10;d11;;s11;s17;s1s19;s12;;;s13;s23;s25s26;s18s24;t1;s14s17;s18s20s21;d18;s8s15;s16s28;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;/rC:4.3684,-1.7477,0;;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;4.1936,5.3082,0;4.565,3.6032,0;6.6654,6.1795,0;1.6513,.5386,0;5.8535,4.7666,0;2.6563,.5419,0;3.8905,4.3493,0;6.7728,5.178,0;1.3429,1.4971,0;5.1782,5.5135,0;5.5427,3.8161,0;2.9705,1.497,0;5.5979,1.1709,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;2.1806,3.9768,0;10.2409,3.185,0;6.857,1.8149,0;7.6398,4.6798,0;9.3739,3.6833,0;8.5068,4.1815,0;5.9055,2.1225,0;4.402,-2.7471,0;2.1552,2.0893,0;4.6201,.9615,0;6.2682,.4288,0;5.68,6.3867,0;6.213,3.074,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.8583,5.6791,0;4.4122,3.1271,0;7.0363,6.5148,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;2.0742,4.4654,0;2.287,3.4883,0;1.692,3.8704,0;10.49,3.6185,0;9.9918,2.7515,0;10.6744,2.9359,0;6.7032,1.3391,0;7.0108,2.2907,0;7.3328,1.6611,0;7.8889,5.1133,0;7.3907,4.2463,0;9.1247,3.2498,0;9.623,4.1168,0;8.756,4.615,0;8.2577,3.748,0;5.4297,2.2762,0;2.1548,2.5893,0;
Duplicates	CHEMBL5197373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197373.sdf